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D-Aspartic acid,1-(1,1-dimethylethyl) ester

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Name

D-Aspartic acid,1-(1,1-dimethylethyl) ester

EINECS N/A
CAS No. 148823-36-3 Density 1.162 g/cm3
PSA 89.62000 LogP 1.63240
Solubility N/A Melting Point N/A
Formula C8H15NO4 Boiling Point 318.7 °C at 760 mmHg
Molecular Weight 189.211 Flash Point 146.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 148823-36-3 (H-D-ASP-OTBU) Hazard Symbols N/A
Synonyms

H-D-Asp(OtBu)-OH;(2R)-2-ammonio-4-tert-butoxy-4-oxobutanoate;

 

D-Aspartic acid,1-(1,1-dimethylethyl) ester Specification

The D-Aspartic acid,1-(1,1-dimethylethyl) ester, also known as H-D-Asp(OtBu)-OH, is an organic compound with the formula C8H15NO4. With the CAS registry number 148823-36-3, its systematic name is (2R)-2-ammonio-4-tert-butoxy-4-oxobutanoate. The substance should be stored at -15 °C.

Physical properties of D-Aspartic acid,1-(1,1-dimethylethyl) ester: (1)ACD/LogP: 0.94; (2)ACD/LogD (pH 5.5): -1.55; (3)ACD/LogD (pH 7.4): -1.64; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.475; (12)Molar Refractivity: 45.91 cm3; (13)Molar Volume: 162.7 cm3; (14)Surface Tension: 43.6 dyne/cm; (15)Density: 1.162 g/cm3; (16)Flash Point: 146.5 °C; (17)Enthalpy of Vaporization: 61.59 kJ/mol; (18)Boiling Point: 318.7 °C at 760 mmHg; (19)Vapour Pressure: 7.48E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)C[C@H](C([O-])=O)[NH3+]
(2)InChI: InChI=1/C8H15NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4,9H2,1-3H3,(H,11,12)/t5-/m1/s1
(3)InChIKey: MXWMFBYWXMXRPD-RXMQYKEDBP

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